REMARK Name = BDB045067 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.023 1.730 -0.047 0.00 0.00 +0.146 A ATOM 2 C LIG 1 -2.086 0.373 -0.257 0.00 0.00 +0.067 A ATOM 3 N LIG 1 -2.925 -0.534 0.284 0.00 0.00 -0.315 N ATOM 4 H LIG 1 -3.654 -0.245 0.938 0.00 0.00 +0.152 HD ATOM 5 C LIG 1 -2.946 -1.863 -0.136 0.00 0.00 +0.016 C ATOM 6 C LIG 1 -4.045 -2.726 0.438 0.00 0.00 +0.051 C ATOM 7 C LIG 1 -4.345 -3.950 -0.420 0.00 0.00 +0.014 C ATOM 8 C LIG 1 -3.067 -4.673 -0.806 0.00 0.00 +0.080 C ATOM 9 C LIG 1 -2.125 -3.732 -1.518 0.00 0.00 +0.162 C ATOM 10 O LIG 1 -1.421 -4.119 -2.450 0.00 0.00 -0.292 OA ATOM 11 C LIG 1 -2.043 -2.325 -1.037 0.00 0.00 +0.024 C ATOM 12 C LIG 1 -0.924 -1.459 -1.619 0.00 0.00 +0.094 C ATOM 13 C LIG 1 -1.105 -0.013 -1.198 0.00 0.00 +0.004 A ATOM 14 C LIG 1 -0.450 1.143 -1.571 0.00 0.00 +0.089 A ATOM 15 N LIG 1 -1.007 2.184 -0.868 0.00 0.00 -0.354 N ATOM 16 H LIG 1 -0.729 3.155 -0.936 0.00 0.00 +0.166 HD ENDROOT BRANCH 12 17 ATOM 17 C LIG 1 0.486 -1.928 -1.281 0.00 0.00 +0.003 A ATOM 18 S LIG 1 0.991 -2.140 0.348 0.00 0.00 -0.086 S ATOM 19 C LIG 1 2.569 -2.590 -0.123 0.00 0.00 +0.053 A ATOM 20 C LIG 1 2.706 -2.621 -1.493 0.00 0.00 +0.023 A ATOM 21 C LIG 1 1.506 -2.241 -2.161 0.00 0.00 +0.013 A BRANCH 19 22 ATOM 22 S LIG 1 3.821 -2.961 1.053 0.00 0.00 -0.045 S BRANCH 22 23 ATOM 23 C LIG 1 4.631 -1.434 0.992 0.00 0.00 +0.173 A ATOM 24 N LIG 1 3.980 -0.278 1.317 0.00 0.00 -0.333 N ATOM 25 H LIG 1 3.009 -0.210 1.582 0.00 0.00 +0.168 HD ATOM 26 C LIG 1 4.873 0.755 1.190 0.00 0.00 +0.067 A ATOM 27 C LIG 1 6.057 0.133 0.798 0.00 0.00 +0.090 A ATOM 28 C LIG 1 7.199 0.915 0.579 0.00 0.00 +0.030 A ATOM 29 C LIG 1 7.110 2.301 0.762 0.00 0.00 +0.002 A ATOM 30 C LIG 1 5.908 2.896 1.155 0.00 0.00 +0.002 A ATOM 31 C LIG 1 4.756 2.133 1.380 0.00 0.00 +0.028 A ATOM 32 N LIG 1 5.889 -1.228 0.687 0.00 0.00 -0.222 NA ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 12 17 BRANCH 1 33 ATOM 33 C LIG 1 -2.822 2.557 0.818 0.00 0.00 +0.357 C ATOM 34 O LIG 1 -3.734 2.163 1.534 0.00 0.00 -0.243 OA BRANCH 33 35 ATOM 35 O LIG 1 -2.409 3.853 0.715 0.00 0.00 -0.460 OA BRANCH 35 37 ATOM 36 C LIG 1 -4.357 5.289 0.795 0.00 0.00 +0.048 C ATOM 37 C LIG 1 -3.122 4.798 1.527 0.00 0.00 +0.229 C ENDBRANCH 35 37 ENDBRANCH 33 35 ENDBRANCH 1 33 TORSDOF 6